dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride

C47H50ClCs2FN14O9 — CID 159252173

IUPACdicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride
SMILESCOC(=O)c1c(C#N)ccnc1F.COC(=O)c1c(C#N)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.C[C@@H]1CC[C@@H](N)CN1C(=O)c1ccccc1-n1nccn1.Cl.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C23H23N7O3.C15H19N5O.C8H5FN2O2.CH2O3.ClH.2Cs.H/c1-15-7-8-17(28-21-20(23(32)33-2)16(13-24)9-10-25-21)14-29(15)22(31)18-5-3-4-6-19(18)30-26-11-12-27-30;1-11-6-7-12(16)10-19(11)15(21)13-4-2-3-5-14(13)20-17-8-9-18-20;1-13-8(12)6-5(4-10)2-3-11-7(6)9;2-1-4-3;;;;/h3-6,9-12,15,17H,7-8,14H2,1-2H3,(H,25,28);2-5,8-9,11-12H,6-7,10,16H2,1H3;2-3H,1H3;1,3H;1H;;;/q;;;;;2*+1;-1/p-1/t15-,17-;11-,12-;;;;;;/m11....../s1
InChIKeyZQCPWCQKPOPUFS-PWXFPXLVSA-M
MW1275.27 g/mol
LogP-2.50
Rot. Bonds9

About dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride

dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride (PubChem CID 159252173) has the molecular formula C47H50ClCs2FN14O9 and a molecular weight of 1275.27 g/mol. Its IUPAC name is dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride.

Molecular Properties

Compound Namedicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride
PubChem CID159252173
Molecular FormulaC47H50ClCs2FN14O9
Molecular Weight1275.27 g/mol
Exact Mass1274.17
IUPAC Namedicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride
SMILESCOC(=O)c1c(C#N)ccnc1F.COC(=O)c1c(C#N)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.C[C@@H]1CC[C@@H](N)CN1C(=O)c1ccccc1-n1nccn1.Cl.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C23H23N7O3.C15H19N5O.C8H5FN2O2.CH2O3.ClH.2Cs.H/c1-15-7-8-17(28-21-20(23(32)33-2)16(13-24)9-10-25-21)14-29(15)22(31)18-5-3-4-6-19(18)30-26-11-12-27-30;1-11-6-7-12(16)10-19(11)15(21)13-4-2-3-5-14(13)20-17-8-9-18-20;1-13-8(12)6-5(4-10)2-3-11-7(6)9;2-1-4-3;;;;/h3-6,9-12,15,17H,7-8,14H2,1-2H3,(H,25,28);2-5,8-9,11-12H,6-7,10,16H2,1H3;2-3H,1H3;1,3H;1H;;;/q;;;;;2*+1;-1/p-1/t15-,17-;11-,12-;;;;;;/m11....../s1
InChIKeyZQCPWCQKPOPUFS-PWXFPXLVSA-M
XLogP-2.50
TPSA315.41 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.27
LogP ≤ 5-2.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118180165
US9556190, Example 40
CID 118175274
US10150751, Example 38
CID 121413491
methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 76072873
methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate
CID 118192303
methyl 4-acetyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118192304
methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118192307
Methyl 4-acetyl-2-[[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 123138606
Methyl 2-[[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 123412923
Methyl 2-[[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate
CID 123509214
4-[[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one
CID 123533666
Methyl 4-ethyl-2-[[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 123748193

Frequently Asked Questions

What is the IUPAC name of dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride?
The IUPAC name of dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride (CID 159252173) is dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride.
What is the SMILES notation for dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride?
The canonical SMILES for dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride is COC(=O)c1c(C#N)ccnc1F.COC(=O)c1c(C#N)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.C[C@@H]1CC[C@@H](N)CN1C(=O)c1ccccc1-n1nccn1.Cl.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride?
The InChIKey is ZQCPWCQKPOPUFS-PWXFPXLVSA-M. The full InChI is InChI=1S/C23H23N7O3.C15H19N5O.C8H5FN2O2.CH2O3.ClH.2Cs.H/c1-15-7-8-17(28-21-20(23(32)33-2)16(13-24)9-10-25-21)14-29(15)22(31)18-5-3-4-6-19(18)30-26-11-12-27-30;1-11-6-7-12(16)10-19(11)15(21)13-4-2-3-5-14(13)20-17-8-9-18-20;1-13-8(12)6-5(4-10)2-3-11-7(6)9;2-1-4-3;;;;/h3-6,9-12,15,17H,7-8,14H2,1-2H3,(H,25,28);2-5,8-9,11-12H,6-7,10,16H2,1H3;2-3H,1H3;1,3H;1H;;;/q;;;;;2*+1;-1/p-1/t15-,17-;11-,12-;;;;;;/m11....../s1.
What are the key properties of dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride?
dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride has a molecular weight of 1275.27 g/mol, XLogP of -2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride is sourced from PubChem (CID 159252173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).